MMsINC Database Search


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MMsINC code: MMs02303522

Type: Neutral
Formula: C₁₀H₂₄N₂O

SMILES:

O(CC(NC)CN(CC)CC)CC

InChI:

InChI=1/C10H24N2O/c1-5-12(6-2)8-10(11-4)9-13-7-3/h10-11H,5-9H2,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3271 kcal/mol

Physical Properties
Molecular Weight: 188.315 g/mol	logS: -0.37964	SlogP: 0.9527	Reactive groups: 0

Topological Properties
Globularity: 0.0872508	Sterimol/B1: 2.87187	Sterimol/B2: 3.0634	Sterimol/B3: 3.79092
Sterimol/B4: 5.55371	Sterimol/L: 14.31

Surface and Volume Properties
Accessible surface: 450.636	Positive charged surface: 372.848	Negative charged surface: 77.7886	Volume: 219.25
Hydrophobic surface: 359.899	Hydrophilic surface: 90.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02303523
NCID-ZINC01667348